A two‒dimensional IR spectroscopic (2D‒IR) simulation of protein conformational changes

VirusX: simulation of viral conformational changes

Immunochemical and spectroscopic evidence for protein conformational changes in phytochrome transformations.

Phytochrome was examined by immunochemical and spectroscopic techniques to detect differences between the protein moieties of red- and far red-absorbing phytochrome (P(r) and P(fr)). No differences in the reaction of P(r) and P(fr) with phytochrome antibody were discernible on Ouchterlony double diffusion plates. However, the microcomplement fixation assay showed a greater degree of antibody re...

Conformational changes associated with protein-protein interactions.

Motions related to protein-protein binding events can be surveyed from the perspective of the Database of Macromolecular Movements. There are a number of alternative conceptual models that describe these events, particularly induced fit and pre-existing equilibrium. There is evidence for both alternatives from recent studies of conformational change. However, there is increasing support for the...

Simulation of conformational changes occurring when a protein interacts with its receptor

In order to simulate the conformational changes occurring when a protein interacts with its receptor, we firstly evaluated the structural differences between the experimental unbound and bound conformations for selected proteins and created theoretical complexes by replacing, in each experimental complex, the protein-bound with the protein-unbound chain. The theoretical models were then subject...

Structure Exploring, IR and UV Spectroscopic Properties of Pomalidomide as a Second-generation of Immunomodulatory Agent

In this article, the optimized geometry, IR and UV spectra, frontier orbital analysis, natural bond orbital (NBO) analyses, and thermodynamic parameters of pomalidomide were investigated. The calculated structural parameters and stretching frequencies values are compared with experimentalvalues of the investigated compound. Also, the relations of the thermodynamic functions vs.temperatures were...